methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate

C12H20N2O3 — CID 77074383

IUPACmethyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C(N)=O)CC1
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17-2)3-6-14-7-4-10(5-8-14)11(13)15/h3,10H,4-8H2,1-2H3,(H2,13,15)
InChIKeyPKZMGPYVPOGSBD-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.30
Rot. Bonds4

About methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate

methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77074383) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate
PubChem CID77074383
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C(N)=O)CC1
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17-2)3-6-14-7-4-10(5-8-14)11(13)15/h3,10H,4-8H2,1-2H3,(H2,13,15)
InChIKeyPKZMGPYVPOGSBD-UHFFFAOYSA-N
XLogP0.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate
CID 90675744
Ethyl 2-[(4-carbamoylpiperidin-1-yl)methyl]prop-2-enoate
CID 64113750
4-(4-Carbamoylpiperidin-1-yl)but-2-enoic acid
CID 76940897
4-(4-Carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid
CID 76975101
Methyl 2-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
CID 77074183
Methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate
CID 77074247
4-(4-Carbamoylpiperidin-1-yl)-2-methylbut-2-enoic acid
CID 77074384
Methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074519
Methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074603
Methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074719
Methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate
CID 77074834
Methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate
CID 77074954

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate (CID 77074383) is methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCC(C(N)=O)CC1.
What is the InChIKey of methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is PKZMGPYVPOGSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(12(16)17-2)3-6-14-7-4-10(5-8-14)11(13)15/h3,10H,4-8H2,1-2H3,(H2,13,15).
What are the key properties of methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).